GENERAL INFO

Title: cp4-nme2pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H15N2PPd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -854.518185986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9605 -0.0070 -0.0037 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9861 -78.3096 -94.8080 0.0387 -0.0152 -0.3590

JOB |

Energies

Energy Value Units
SCF Done: -854.518185986 Eh
Zero-point correction 0.209855 Eh
Thermal correction to Energy 0.226805 Eh
Thermal correction to Enthalpy 0.227749 Eh
Thermal correction to Gibbs Free Energy 0.161451 Eh
Sum of electronic and zero-point Energies -854.308331 Eh
Sum of electronic and thermal Energies -854.291381 Eh
Sum of electronic and thermal Enthalpies -854.290437 Eh
Sum of electronic and thermal Free Energies -854.356735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9605 -0.0070 -0.0037 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9861 -78.3096 -94.8080 0.0387 -0.0152 -0.3590

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